2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C30H29N5O4 — CID 22336181

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39)
InChIKeyXTUJNPODMRCIHC-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.97
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336181) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336181
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39)
InChIKeyXTUJNPODMRCIHC-UHFFFAOYSA-N
XLogP4.97
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 57364
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CID 22336121
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CID 22336174
CID 22336174
CID 44592693
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CID 44592765
CID 44592765
CID 5329139
CID 5329139
CID 59345567
CID 59345567
CID 11326368
CID 11326368
CID 122179686
CID 122179686
CID 10603971
CID 10603971
CID 53316137
CID 53316137
CID 118737325
CID 118737325

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336181) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is XTUJNPODMRCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 523.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).